3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 54 0 1 0 0 0 0 0999 V2000
0.1409 1.2815 1.5460 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5252 -0.2785 2.4962 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9753 -0.3913 0.0951 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0478 0.3447 -0.7824 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4347 0.0810 -0.3593 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4228 1.4923 0.2370 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5116 -0.2164 -0.6924 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9646 1.8787 -0.5989 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1223 -1.9175 0.0610 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5239 2.3979 -0.5754 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4815 -1.7590 -0.7916 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9482 0.1671 1.5177 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5555 -2.4052 0.2278 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5932 -0.7948 0.1434 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7873 2.1570 0.3846 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3447 0.3029 -1.8901 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2657 0.2036 0.5856 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8434 -0.5200 -0.6321 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1178 -0.5679 -0.1912 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5008 -0.9405 1.2174 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1967 -0.2592 -1.1287 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5107 -0.2566 -0.8699 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7382 0.1554 -1.8232 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4798 0.1189 -1.4563 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5104 2.3952 -1.3959 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4405 2.1747 0.3425 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7447 -2.2969 -0.8976 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5275 -2.3868 0.8542 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5405 3.4090 -0.1495 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1523 2.4901 -1.6037 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4920 -2.1683 -0.6653 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1556 -2.0571 -1.7974 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9095 -2.2143 1.2461 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5794 -3.4935 0.0952 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3813 -1.8524 -0.0393 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7274 -0.6755 1.2219 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6704 3.1686 0.7928 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4244 1.6373 1.1066 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3045 2.2472 -0.5753 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4892 1.3872 -1.8463 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8606 0.0668 -2.8443 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3406 -0.1555 -1.9048 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4290 1.2853 0.6261 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2579 -0.2628 0.6205 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7471 -0.0894 1.4980 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6826 -0.2845 -1.6848 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1931 -1.7900 1.2176 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6507 -1.2416 1.8338 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9822 -0.0945 1.7201 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8991 -0.0035 -2.1446 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2163 -0.0081 -1.6564 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9212 -0.4920 0.1051 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 12 1 0 0 0 0
2 12 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 9 1 0 0 0 0
3 12 1 0 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
4 23 1 0 0 0 0
5 6 1 0 0 0 0
5 14 1 0 0 0 0
5 24 1 0 0 0 0
6 10 1 0 0 0 0
6 15 1 0 0 0 0
7 11 1 0 0 0 0
7 16 1 0 0 0 0
7 17 1 0 0 0 0
8 10 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 13 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 13 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 18 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
17 45 1 0 0 0 0
18 19 2 0 0 0 0
18 46 1 0 0 0 0
19 20 1 0 0 0 0
19 21 1 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
20 49 1 0 0 0 0
21 22 2 0 0 0 0
21 50 1 0 0 0 0
22 51 1 0 0 0 0
22 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,6S,9S,12R)-5,5,9-trimethyl-12-[(2E)-3-methylpenta-2,4-dienyl]-10-oxatricyclo[7.2.1.01,6]dodecan-11-one
4.2 InChl
InChI=1S/C20H30O2/c1-6-14(2)8-9-16-19(5)13-10-15-18(3,4)11-7-12-20(15,16)17(21)22-19/h6,8,15-16H,1,7,9-13H2,2-5H3/b14-8+/t15-,16-,19-,20+/m0/s1
4.3 InChlKey
SBFYFPUOUKFWPX-MFGREBOPSA-N
4.4 Canonical SMILES
CC(=CCC1C2(CCC3C1(CCCC3(C)C)C(=O)O2)C)C=C
4.5 lsomeric SMILES
C/C(=C\C[C@H]1[C@@]2(CC[C@@H]3[C@@]1(CCCC3(C)C)C(=O)O2)C)/C=C
4.6 SDF文件
5. 波谱数据
5.1 13C核磁共振谱(13C NMR)
5.2 1H核磁共振谱(1H NMR)
5.3 质谱(MS)
5.4 红外光谱(IR)
5.5 紫外/可见光谱(UV/Vis)
6. 相关药材
7. 相关靶点
8. 相关疾病
